(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

C19H28O5 — CID 7092811

IUPAC(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILESCOc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@H](O)CCCCC2
InChIInChI=1S/C19H28O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,15,20-21H,3-10H2,1-2H3/t13-,15+/m0/s1
InChIKeyXIMOZTIBKXMZKJ-DZGCQCFKSA-N
MW336.43 g/mol
LogP3.59
Rot. Bonds1

About (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one (PubChem CID 7092811) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one.

Molecular Properties

Compound Name(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
PubChem CID7092811
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILESCOc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@H](O)CCCCC2
InChIInChI=1S/C19H28O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,15,20-21H,3-10H2,1-2H3/t13-,15+/m0/s1
InChIKeyXIMOZTIBKXMZKJ-DZGCQCFKSA-N
XLogP3.59
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The IUPAC name of (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one (CID 7092811) is (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one.
What is the SMILES notation for (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The canonical SMILES for (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one is COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@H](O)CCCCC2.
What is the InChIKey of (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The InChIKey is XIMOZTIBKXMZKJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H28O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,15,20-21H,3-10H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one has a molecular weight of 336.43 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one is sourced from PubChem (CID 7092811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).